(1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one

C13H18O5 — CID 124857935

IUPAC(1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
SMILESO=C1O[C@H]2C[C@@]1(O)C[C@H]1OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C13H18O5/c14-11-12(15)6-8(16-11)10-9(7-12)17-13(18-10)4-2-1-3-5-13/h8-10,15H,1-7H2/t8-,9+,10+,12+/m0/s1
InChIKeyISPULBJNBWNBEL-BTQIBKBOSA-N
MW254.28 g/mol
LogP0.88
Rot. Bonds

About (1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one

(1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one (PubChem CID 124857935) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one.

Molecular Properties

Compound Name(1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
PubChem CID124857935
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
SMILESO=C1O[C@H]2C[C@@]1(O)C[C@H]1OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C13H18O5/c14-11-12(15)6-8(16-11)10-9(7-12)17-13(18-10)4-2-1-3-5-13/h8-10,15H,1-7H2/t8-,9+,10+,12+/m0/s1
InChIKeyISPULBJNBWNBEL-BTQIBKBOSA-N
XLogP0.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one?
The IUPAC name of (1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one (CID 124857935) is (1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one.
What is the SMILES notation for (1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one?
The canonical SMILES for (1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one is O=C1O[C@H]2C[C@@]1(O)C[C@H]1OC3(CCCCC3)O[C@H]21.
What is the InChIKey of (1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one?
The InChIKey is ISPULBJNBWNBEL-BTQIBKBOSA-N. The full InChI is InChI=1S/C13H18O5/c14-11-12(15)6-8(16-11)10-9(7-12)17-13(18-10)4-2-1-3-5-13/h8-10,15H,1-7H2/t8-,9+,10+,12+/m0/s1.
What are the key properties of (1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one?
(1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one has a molecular weight of 254.28 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one is sourced from PubChem (CID 124857935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).